Information card for entry 4109556

Structure parameters

• Formula: C13 H18 O6
• Calculated formula: C13 H18 O6
• SMILES: O1C(=O)CCC[C@@H]2O[C@H]3[C@@](OC(=O)OC3)(CC[C@@H]12)C
• Title of publication: An Experimental and Computational Approach to Defining Structure/Reactivity Relationships for Intramolecular Addition Reactions to Bicyclic Epoxonium Ions
• Authors of publication: Shuangyi Wan; Hakan Gunaydin; K. N. Houk; Paul E. Floreancig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7915 - 7923
• a: 10.2817 ± 0.0018 Å
• b: 10.6501 ± 0.0018 Å
• c: 11.88 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No